The Microstructure in an Al–Ti Alloy Melt: The Wulff Cluster Model from a Partial Structure Factor

In the present work, the Wulff cluster model—which has been proven to successfully describe pure metals, homogeneous alloys, and eutectic alloys—has been extended to complex binary Al<sub>80</sub>Ti<sub>20</sub> alloys, containing intermetallic compounds. In our model, the mo...

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Autores principales:	Xiaohang Lin, Lin Song, Anchen Shao, Minghao Hua, Hui Li, Xuelei Tian
Formato:	article
Lenguaje:	EN
Publicado:	MDPI AG 2021
Materias:	Al–Ti alloy melt intermetallic compound Wulff cluster model DFT Mining engineering. Metallurgy TN1-997
Acceso en línea:	https://doaj.org/article/51a9de1b679643978fd1ac289b6c8cc1
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id	oai:doaj.org-article:51a9de1b679643978fd1ac289b6c8cc1
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spelling	oai:doaj.org-article:51a9de1b679643978fd1ac289b6c8cc12021-11-25T18:22:03ZThe Microstructure in an Al–Ti Alloy Melt: The Wulff Cluster Model from a Partial Structure Factor10.3390/met111117992075-4701https://doaj.org/article/51a9de1b679643978fd1ac289b6c8cc12021-11-01T00:00:00Zhttps://www.mdpi.com/2075-4701/11/11/1799https://doaj.org/toc/2075-4701In the present work, the Wulff cluster model—which has been proven to successfully describe pure metals, homogeneous alloys, and eutectic alloys—has been extended to complex binary Al<sub>80</sub>Ti<sub>20</sub> alloys, containing intermetallic compounds. In our model, the most probable structure in metallic melts should have the shape determined by Wulff construction within the crystal structure inside, and the cluster’s size could be measured by pair distribution function. For Al<sub>80</sub>Ti<sub>20</sub> binary alloy, three different types of clusters (Al cluster, Al<sub>3</sub>Ti cluster, and Ti cluster) were proposed. Their contributions in XRD results are investigated by a comparison with the partial XRD pattern. Ti–Ti and Al–Ti partial structural factors are completely contributed by a pure Ti cluster and an Al<sub>3</sub>Ti cluster, respectively. Al–Al partial structural factor is contributed not only by a pure Al cluster but is also related to part of the Al<sub>3</sub>Ti cluster. The simulated XRD curve shows a good agreement with the experimental partial I(<i>θ</i>), including the peak position, width, and relative intensity.Xiaohang LinLin SongAnchen ShaoMinghao HuaHui LiXuelei TianMDPI AGarticleAl–Ti alloymeltintermetallic compoundWulff cluster modelDFTMining engineering. MetallurgyTN1-997ENMetals, Vol 11, Iss 1799, p 1799 (2021)
institution	DOAJ
collection	DOAJ
language	EN
topic	Al–Ti alloy melt intermetallic compound Wulff cluster model DFT Mining engineering. Metallurgy TN1-997
spellingShingle	Al–Ti alloy melt intermetallic compound Wulff cluster model DFT Mining engineering. Metallurgy TN1-997 Xiaohang Lin Lin Song Anchen Shao Minghao Hua Hui Li Xuelei Tian The Microstructure in an Al–Ti Alloy Melt: The Wulff Cluster Model from a Partial Structure Factor
description	In the present work, the Wulff cluster model—which has been proven to successfully describe pure metals, homogeneous alloys, and eutectic alloys—has been extended to complex binary Al<sub>80</sub>Ti<sub>20</sub> alloys, containing intermetallic compounds. In our model, the most probable structure in metallic melts should have the shape determined by Wulff construction within the crystal structure inside, and the cluster’s size could be measured by pair distribution function. For Al<sub>80</sub>Ti<sub>20</sub> binary alloy, three different types of clusters (Al cluster, Al<sub>3</sub>Ti cluster, and Ti cluster) were proposed. Their contributions in XRD results are investigated by a comparison with the partial XRD pattern. Ti–Ti and Al–Ti partial structural factors are completely contributed by a pure Ti cluster and an Al<sub>3</sub>Ti cluster, respectively. Al–Al partial structural factor is contributed not only by a pure Al cluster but is also related to part of the Al<sub>3</sub>Ti cluster. The simulated XRD curve shows a good agreement with the experimental partial I(<i>θ</i>), including the peak position, width, and relative intensity.
format	article
author	Xiaohang Lin Lin Song Anchen Shao Minghao Hua Hui Li Xuelei Tian
author_facet	Xiaohang Lin Lin Song Anchen Shao Minghao Hua Hui Li Xuelei Tian
author_sort	Xiaohang Lin
title	The Microstructure in an Al–Ti Alloy Melt: The Wulff Cluster Model from a Partial Structure Factor
title_short	The Microstructure in an Al–Ti Alloy Melt: The Wulff Cluster Model from a Partial Structure Factor
title_full	The Microstructure in an Al–Ti Alloy Melt: The Wulff Cluster Model from a Partial Structure Factor
title_fullStr	The Microstructure in an Al–Ti Alloy Melt: The Wulff Cluster Model from a Partial Structure Factor
title_full_unstemmed	The Microstructure in an Al–Ti Alloy Melt: The Wulff Cluster Model from a Partial Structure Factor
title_sort	microstructure in an al–ti alloy melt: the wulff cluster model from a partial structure factor
publisher	MDPI AG
publishDate	2021
url	https://doaj.org/article/51a9de1b679643978fd1ac289b6c8cc1
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The Microstructure in an Al–Ti Alloy Melt: The Wulff Cluster Model from a Partial Structure Factor

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